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K3Er2Cl9

Alexandria ALEX

Alex-ID: agm005640046 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
K3Er2Cl9
Alex-ID
agm005640046
Elements
3
Sites
28
Space group
R-3c (#167)
Crystal system
trigonal
Volume
872.36
ų
Cell a
9.5955
Å
Cell b
9.5955
Å
Cell c
9.5955
Å
α angle
84.58
°
β angle
84.58
°
γ angle
84.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Er2Cl9
K
6.00 · 21.4%
Er
4.00 · 14.3%
Cl
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.5249
eV/atom
Corrected total energy
-118.1307
eV
Raw total energy
-118.1307
eV

Electronic Structure

Indirect band gap
4.9990
eV
Direct band gap
4.9990
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_26_spg167

Decomposition

K3ErCl6 ErCl3

Computed at

2023-06-14 00:25:53.147572

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005640046).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005640046
data_agm005640046
_cell_length_a     9.59552
_cell_length_b     9.59552
_cell_length_c     9.59552
_cell_angle_alpha  84.58389
_cell_angle_beta   84.58390
_cell_angle_gamma  84.58390
_cell_volume       872.36499
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.43673 0.75000 0.06327 1.00000
  K2 K 0.25000 0.93673 0.56327 1.00000
  K3 K 0.93673 0.56327 0.25000 1.00000
  K4 K 0.06327 0.43673 0.75000 1.00000
  K5 K 0.75000 0.06327 0.43673 1.00000
  K6 K 0.56327 0.25000 0.93673 1.00000
  Er1 Er 0.14650 0.14650 0.14650 1.00000
  Er2 Er 0.64650 0.64650 0.64650 1.00000
  Er3 Er 0.85350 0.85350 0.85350 1.00000
  Er4 Er 0.35350 0.35350 0.35350 1.00000
  Cl1 Cl 0.72502 0.93429 0.07900 1.00000
  Cl2 Cl 0.06571 0.92100 0.27498 1.00000
  Cl3 Cl 0.25000 0.40325 0.09675 1.00000
  Cl4 Cl 0.56571 0.77498 0.42100 1.00000
  Cl5 Cl 0.59675 0.90325 0.75000 1.00000
  Cl6 Cl 0.90325 0.75000 0.59675 1.00000
  Cl7 Cl 0.22502 0.57900 0.43429 1.00000
  Cl8 Cl 0.57900 0.43429 0.22502 1.00000
  Cl9 Cl 0.92100 0.27498 0.06571 1.00000
  Cl10 Cl 0.07900 0.72502 0.93429 1.00000
  Cl11 Cl 0.42100 0.56571 0.77498 1.00000
  Cl12 Cl 0.40325 0.09675 0.25000 1.00000
  Cl13 Cl 0.77498 0.42100 0.56571 1.00000
  Cl14 Cl 0.09675 0.25000 0.40325 1.00000
  Cl15 Cl 0.43429 0.22502 0.57900 1.00000
  Cl16 Cl 0.75000 0.59675 0.90325 1.00000
  Cl17 Cl 0.93429 0.07900 0.72502 1.00000
  Cl18 Cl 0.27498 0.06571 0.92100 1.00000
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